1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C18H31IN4O2S — CID 111621783

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-15-4-6-17(7-5-15)16(2)14-21-18(19-3)20-8-9-22-10-12-25(23,24)13-11-22;/h4-7,16H,8-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyPVVKLZYTBZUMSG-UHFFFAOYSA-N
MW494.44 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111621783) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111621783
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-15-4-6-17(7-5-15)16(2)14-21-18(19-3)20-8-9-22-10-12-25(23,24)13-11-22;/h4-7,16H,8-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyPVVKLZYTBZUMSG-UHFFFAOYSA-N
XLogP1.61
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111621866
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111622539
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622018
2-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120669819
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247052
2-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669818
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111621621
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 111621783) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCCN1CCS(=O)(=O)CC1)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is PVVKLZYTBZUMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-15-4-6-17(7-5-15)16(2)14-21-18(19-3)20-8-9-22-10-12-25(23,24)13-11-22;/h4-7,16H,8-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111621783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).